![N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN](/api/spectrum/KQSgOnFwf7e/structure.png?h=300&w=458 "N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN")
| SpectraBase Compound ID | CdQ4Nw5KO0i |
|---|---|
| InChI | InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-31-38-20-8-2-9-21-38)28-16-17-29-50-49(61)62-36-40-24-12-4-13-25-40)34-55-35-46(58)56(32-39-22-10-3-11-23-39)33-44(55)43(30-37-18-6-1-7-19-37)54-48(60)52-41-26-14-5-15-27-41/h1-15,18-27,42-44H,16-17,28-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44-/m0/s1 |
| InChIKey | PLAFHBNULZZDNQ-MHEZJPMDSA-N |
| Mol Weight | 838.0 g/mol |
| Molecular Formula | C49H55N7O6 |
| Exact Mass | 837.421383 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KQSgOnFwf7e |
|---|---|
| Name | N-[2-[4-BENZYL-5-OXO-(2S)-[2-PHENYL-(1S)-(3-PHENYLUREIDO)-ETHYL]-PIPERAZIN-1-YL]-ACETYL]-LYS(Z)-NH-BN |
| Compound Number | 17B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H55N7O6 |
| InChI | InChI=1S/C49H55N7O6/c57-45(53-42(47(59)51-31-38-20-8-2-9-21-38)28-16-17-29-50-49(61)62-36-40-24-12-4-13-25-40)34-55-35-46(58)56(32-39-22-10-3-11-23-39)33-44(55)43(30-37-18-6-1-7-19-37)54-48(60)52-41-26-14-5-15-27-41/h1-15,18-27,42-44H,16-17,28-36H2,(H,50,61)(H,51,59)(H,53,57)(H2,52,54,60)/t42?,43-,44-/m0/s1 |
| InChIKey | PLAFHBNULZZDNQ-MHEZJPMDSA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 838.019 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14791 |